1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 348246
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c12c(c(=O)[nH]c(n1)CN1CC(C(=O)O)(CCC1)CCC)cnn2C
• Canonical SMILES: CCCC1(CCCN(C1)Cc1[nH]c(=O)c2c(n1)n(C)nc2)C(=O)O
• InChI: InChI=1S/C16H23N5O3/c1-3-5-16(15(23)24)6-4-7-21(10-16)9-12-18-13-11(14(22)19-12)8-17-20(13)2/h8H,3-7,9-10H2,1-2H3,(H,23,24)(H,18,19,22)
• InChIKey: AJFDRIWNZQMYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8418906
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8321809
• LogD (pH = 7.4): -2.2453392
• Log P: -1.8259375
• 摩尔折射率: 100.9065 cm^3
• 极化性: 33.367565 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.24
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5